#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303343
loop_
_publ_author_name
'Vera Hartdegen'
'Thomas M. Klapötke'
'Stefan M. Sproll'
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universität
Butenandtstraße 5-13 (Haus D)
D-81377 München
Bundesrepublik Deutschland
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-77491
_publ_contact_author_name        'Thomas M. Klapoẗke'
_publ_contact_author_phone       +49-89-2180-77492
_publ_section_title
;
Tetrazole-5-carboxylic Acid Based Salts of Earth Alkali and Transition
Metal Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9549
_journal_page_last               9556
_journal_paper_doi               10.1021/ic901413n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C8 H10 N16 O13 Sr4, 5(H2 O)'
_chemical_formula_sum            'C8 H20 N16 O18 Sr4'
_chemical_formula_weight         978.88
_chemical_name_common            strontiumtetrazol-5-carboxylate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Thomas M. Klapötke'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.031(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5090(6)
_cell_length_b                   9.2732(3)
_cell_length_c                   18.4285(7)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.4673
_cell_measurement_theta_min      3.6759
_cell_volume                     2875.78(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Xcalibur 3CCD'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14536
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    7.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3429
_reflns_number_total             6155
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901413n_si_001_1.cif
_cod_data_source_block           coppertetrazol-5-carboxylate
_cod_original_cell_volume        2875.78(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.13307(3) 0.66290(7) 0.32518(3) 0.00981(15) Uani 1 1 d . . .
Sr2 Sr 0.37767(3) 0.15876(7) 0.17620(4) 0.01094(15) Uani 1 1 d . . .
Sr3 Sr 0.41182(3) 0.49522(7) 0.32657(3) 0.01107(15) Uani 1 1 d . . .
Sr4 Sr -0.07572(3) 0.49752(7) 0.33674(3) 0.01062(14) Uani 1 1 d . . .
O1 O 0.0473(2) 0.4245(4) 0.2951(3) 0.0153(11) Uani 1 1 d . . .
O2 O 0.0198(2) 0.2208(4) 0.2251(3) 0.0140(11) Uani 1 1 d . . .
O11 O 0.4754(2) 0.7066(4) 0.2586(3) 0.0150(11) Uani 1 1 d . . .
O12 O 0.4581(2) 0.9180(4) 0.1973(3) 0.0170(11) Uani 1 1 d . . .
O21 O 0.4765(2) 0.3637(4) 0.4634(2) 0.0158(11) Uani 1 1 d . . .
O22 O 0.4719(2) 0.3488(4) 0.5834(2) 0.0150(10) Uani 1 1 d . . .
O31 O 0.0551(2) 0.6286(4) 0.4244(2) 0.0161(10) Uani 1 1 d . . .
O32 O 0.0404(2) 0.6622(5) 0.5403(2) 0.0174(10) Uani 1 1 d . . .
O42 O 0.11866(5) 0.95211(8) 0.31043(5) 0.0172(11) Uani 1 1 d . . .
H42A H 0.0861 0.9919 0.3346 0.026 Uiso 1 1 d R . .
H42B H 0.1567 0.9866 0.3207 0.026 Uiso 1 1 d R . .
O43 O 0.09235(5) 0.71178(8) 0.18234(5) 0.0154(11) Uani 1 1 d R . .
H43A H 0.0505 0.6666 0.1678 0.023 Uiso 1 1 d R . .
H43B H 0.1475 0.6799 0.1654 0.023 Uiso 1 1 d R . .
O45 O 0.38442(5) 0.43884(8) 0.17328(5) 0.0180(11) Uani 1 1 d R . .
H45A H 0.3428 0.5005 0.1456 0.027 Uiso 1 1 d R . .
H45B H 0.4126 0.4512 0.1555 0.027 Uiso 1 1 d R . .
O47 O -0.11176(5) 0.62062(8) 0.45094(5) 0.0199(11) Uani 1 1 d R . .
H47A H -0.0713 0.6163 0.4787 0.030 Uiso 1 1 d R . .
H47B H -0.1509 0.6079 0.4729 0.030 Uiso 1 1 d R . .
O48 O 0.39035(5) 0.20473(8) 0.31805(5) 0.0175(11) Uani 1 1 d R . .
H48A H 0.4313 0.1516 0.3496 0.026 Uiso 1 1 d R . .
H48B H 0.3550 0.1838 0.3328 0.026 Uiso 1 1 d R . .
N1 N 0.19361(5) 0.44207(8) 0.26240(5) 0.0119(12) Uani 1 1 d R . .
N2 N 0.25822(5) 0.40417(8) 0.24149(5) 0.0170(13) Uani 1 1 d R . .
N3 N 0.24592(5) 0.27388(8) 0.20849(5) 0.0150(13) Uani 1 1 d R . .
N4 N 0.17352(5) 0.22613(8) 0.20754(5) 0.0124(12) Uani 1 1 d R . .
N11 N 0.32459(5) 0.73407(8) 0.27937(5) 0.0139(12) Uani 1 1 d R . .
N12 N 0.24993(5) 0.78191(8) 0.27338(5) 0.0160(13) Uani 1 1 d R . .
N13 N 0.23705(5) 0.89665(8) 0.22955(5) 0.0155(13) Uani 1 1 d R . .
N14 N 0.30173(5) 0.92865(8) 0.20797(5) 0.0136(12) Uani 1 1 d R . .
N21 N 0.32104(5) 0.47550(8) 0.42406(5) 0.0177(12) Uani 1 1 d R . .
N22 N 0.24563(5) 0.49389(8) 0.42653(5) 0.0192(12) Uani 1 1 d R . .
N23 N 0.23732(5) 0.44502(8) 0.49046(5) 0.0218(13) Uani 1 1 d R . .
N24 N 0.30777(5) 0.39490(8) 0.53252(5) 0.0165(12) Uani 1 1 d R . .
N31 N 0.19313(5) 0.79310(8) 0.46377(5) 0.0179(12) Uani 1 1 d R . .
N32 N 0.25647(5) 0.87057(8) 0.50341(5) 0.0210(13) Uani 1 1 d R . .
N33 N 0.25197(5) 0.88554(8) 0.57304(5) 0.0217(13) Uani 1 1 d R . .
N34 N 0.18663(5) 0.81770(8) 0.57968(5) 0.0163(12) Uani 1 1 d R . .
C1 C 0.14421(5) 0.33015(8) 0.24112(5) 0.0128(14) Uani 1 1 d R . .
C2 C 0.06378(5) 0.32513(8) 0.25586(5) 0.0087(13) Uani 1 1 d R . .
C11 C 0.35431(5) 0.82549(8) 0.23984(5) 0.0122(13) Uani 1 1 d R . .
C12 C 0.43496(5) 0.81436(8) 0.23092(5) 0.0113(14) Uani 1 1 d R . .
C21 C 0.35686(5) 0.41656(8) 0.49038(5) 0.0148(14) Uani 1 1 d R . .
C22 C 0.44184(5) 0.37339(8) 0.51367(5) 0.0116(14) Uani 1 1 d R . .
C31 C 0.15353(5) 0.76308(8) 0.51282(5) 0.0127(14) Uani 1 1 d R . .
C32 C 0.07575(5) 0.67643(8) 0.49042(5) 0.0136(14) Uani 1 1 d R . .
O41 O 0.26303(5) 0.11485(8) 0.39408(5) 0.0387(14) Uani 1 1 d R . .
H41A H 0.2278 0.1370 0.4199 0.058 Uiso 1 1 d R . .
H41B H 0.3035 0.0539 0.3957 0.058 Uiso 1 1 d R . .
O44 O 0.50066(5) 0.50789(8) 0.10436(5) 0.0266(11) Uani 1 1 d R . .
H44A H 0.5286 0.4556 0.0917 0.040 Uiso 1 1 d R . .
H44B H 0.4733 0.5479 0.0548 0.040 Uiso 1 1 d R . .
O46 O 0.58714(5) 0.34836(8) 0.01927(5) 0.0296(12) Uani 1 1 d R . .
H46A H 0.6371 0.3542 0.0154 0.044 Uiso 1 1 d R . .
H46B H 0.5715 0.2609 -0.0002 0.044 Uiso 1 1 d R . .
O49 O 0.02675(5) 0.02923(8) 0.40248(5) 0.0266(12) Uani 1 1 d R . .
H49A H -0.0001 -0.0435 0.4164 0.040 Uiso 1 1 d R . .
H49B H 0.0468 0.0438 0.4524 0.040 Uiso 1 1 d R . .
O50 O 0.09926(5) 0.40571(8) 0.05358(5) 0.0322(13) Uani 1 1 d R . .
H50A H 0.1405 0.4603 0.0788 0.048 Uiso 1 1 d R . .
H50B H 0.1151 0.3135 0.0620 0.048 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O43 Sr1 O31 133.99 . . ?
O43 Sr1 O2 68.67(10) . 2 ?
O31 Sr1 O2 65.81(14) . 2 ?
O43 Sr1 O1 87.24 . . ?
O31 Sr1 O1 70.43(14) . . ?
O2 Sr1 O1 68.48(12) 2 . ?
O43 Sr1 O42 74.33 . . ?
O31 Sr1 O42 98.08(10) . . ?
O2 Sr1 O42 72.83(9) 2 . ?
O1 Sr1 O42 141.02(9) . . ?
O43 Sr1 N1 74.1 . . ?
O31 Sr1 N1 123.67 . . ?
O2 Sr1 N1 118.90(10) 2 . ?
O1 Sr1 N1 62.92 . . ?
O42 Sr1 N1 138.14 . . ?
O43 Sr1 N12 65.9 . . ?
O31 Sr1 N12 153.31 . . ?
O2 Sr1 N12 125.71(10) 2 . ?
O1 Sr1 N12 134.80 . . ?
O42 Sr1 N12 67.67 . . ?
N1 Sr1 N12 74.7 . . ?
O43 Sr1 N31 143.0 . . ?
O31 Sr1 N31 62.59 . . ?
O2 Sr1 N31 109.09(10) 2 . ?
O1 Sr1 N31 127.56 . . ?
O42 Sr1 N31 70.09 . . ?
N1 Sr1 N31 129.3 . . ?
N12 Sr1 N31 90.9 . . ?
O43 Sr1 N22 136.8 . . ?
O31 Sr1 N22 82.58 . . ?
O2 Sr1 N22 144.14(10) 2 . ?
O1 Sr1 N22 85.76 . . ?
O42 Sr1 N22 130.83 . . ?
N1 Sr1 N22 64.8 . . ?
N12 Sr1 N22 90.1 . . ?
N31 Sr1 N22 66.9 . . ?
O43 Sr1 Sr4 97.03 . . ?
O31 Sr1 Sr4 41.49(9) . . ?
O2 Sr1 Sr4 41.12(9) 2 . ?
O1 Sr1 Sr4 38.79(9) . . ?
O42 Sr1 Sr4 108.83(3) . . ?
N1 Sr1 Sr4 101.71 . . ?
N12 Sr1 Sr4 162.93 . . ?
N31 Sr1 Sr4 103.74 . . ?
N22 Sr1 Sr4 103.56 . . ?
O43 Sr1 Sr4 37.19(2) . 2 ?
O31 Sr1 Sr4 121.35(9) . 2 ?
O2 Sr1 Sr4 65.30(9) 2 2 ?
O1 Sr1 Sr4 117.07(10) . 2 ?
O42 Sr1 Sr4 37.15(2) . 2 ?
N1 Sr1 Sr4 107.35(3) . 2 ?
N12 Sr1 Sr4 60.63(2) . 2 ?
N31 Sr1 Sr4 106.72(3) . 2 ?
N22 Sr1 Sr4 150.46(3) . 2 ?
Sr4 Sr1 Sr4 105.950(15) . 2 ?
O43 Sr1 H43A 16.3 . . ?
O31 Sr1 H43A 120.1 . . ?
O2 Sr1 H43A 57.4 2 . ?
O1 Sr1 H43A 72.5 . . ?
O42 Sr1 H43A 83.0 . . ?
N1 Sr1 H43A 74.0 . . ?
N12 Sr1 H43A 81.8 . . ?
N31 Sr1 H43A 152.9 . . ?
N22 Sr1 H43A 138.6 . . ?
Sr4 Sr1 H43A 81.2 . . ?
Sr4 Sr1 H43A 47.2 2 . ?
O11 Sr2 O48 72.74(10) 2_645 . ?
O11 Sr2 O45 77.94(9) 2_645 . ?
O48 Sr2 O45 82.2 . . ?
O11 Sr2 O12 69.36(13) 2_645 1_545 ?
O48 Sr2 O12 95.59(11) . 1_545 ?
O45 Sr2 O12 146.24(9) . 1_545 ?
O11 Sr2 N24 129.15(10) 2_645 4_565 ?
O48 Sr2 N24 158.1 . 4_565 ?
O45 Sr2 N24 100.3 . 4_565 ?
O12 Sr2 N24 94.02(11) 1_545 4_565 ?
O11 Sr2 N14 122.25(10) 2_645 1_545 ?
O48 Sr2 N14 79.6 . 1_545 ?
O45 Sr2 N14 146.4 . 1_545 ?
O12 Sr2 N14 64.11(9) 1_545 1_545 ?
N24 Sr2 N14 87.0 4_565 1_545 ?
O11 Sr2 O22 65.74(13) 2_645 4_565 ?
O48 Sr2 O22 138.48(9) . 4_565 ?
O45 Sr2 O22 88.49(9) . 4_565 ?
O12 Sr2 O22 70.84(13) 1_545 4_565 ?
N24 Sr2 O22 63.41(9) 4_565 4_565 ?
N14 Sr2 O22 123.42(9) 1_545 4_565 ?
O11 Sr2 N3 128.68(10) 2_645 . ?
O48 Sr2 N3 64.0 . . ?
O45 Sr2 N3 70.3 . . ?
O12 Sr2 N3 138.51(10) 1_545 . ?
N24 Sr2 N3 96.1 4_565 . ?
N14 Sr2 N3 76.4 1_545 . ?
O22 Sr2 N3 147.89(9) 4_565 . ?
O11 Sr2 C11 101.44(10) 2_645 1_545 ?
O48 Sr2 C11 77.6 . 1_545 ?
O45 Sr2 C11 159.0 . 1_545 ?
O12 Sr2 C11 43.62(9) 1_545 1_545 ?
N24 Sr2 C11 96.3 4_565 1_545 ?
N14 Sr2 C11 22.0 1_545 1_545 ?
O22 Sr2 C11 110.65(9) 4_565 1_545 ?
N3 Sr2 C11 95.2 . 1_545 ?
O11 Sr2 C21 108.76(10) 2_645 4_565 ?
O48 Sr2 C21 177.3 . 4_565 ?
O45 Sr2 C21 100.2 . 4_565 ?
O12 Sr2 C21 83.03(11) 1_545 4_565 ?
N24 Sr2 C21 20.6 4_565 4_565 ?
N14 Sr2 C21 97.8 1_545 4_565 ?
O22 Sr2 C21 43.11(8) 4_565 4_565 ?
N3 Sr2 C21 115.6 . 4_565 ?
C11 Sr2 C21 99.9 1_545 4_565 ?
O11 Sr2 C12 81.27(10) 2_645 1_545 ?
O48 Sr2 C12 85.4 . 1_545 ?
O45 Sr2 C12 158.2 . 1_545 ?
O12 Sr2 C12 18.90(9) 1_545 1_545 ?
N24 Sr2 C12 97.9 4_565 1_545 ?
N14 Sr2 C12 46.3 1_545 1_545 ?
O22 Sr2 C12 88.94(9) 4_565 1_545 ?
N3 Sr2 C12 119.6 . 1_545 ?
C11 Sr2 C12 25.0 1_545 1_545 ?
C21 Sr2 C12 92.6 4_565 1_545 ?
O11 Sr2 Sr3 42.39(9) 2_645 2_645 ?
O48 Sr2 Sr3 104.61(3) . 2_645 ?
O45 Sr2 Sr3 109.34(3) . 2_645 ?
O12 Sr2 Sr3 38.43(9) 1_545 2_645 ?
N24 Sr2 Sr3 95.13(3) 4_565 2_645 ?
N14 Sr2 Sr3 102.52(3) 1_545 2_645 ?
O22 Sr2 Sr3 41.53(9) 4_565 2_645 ?
N3 Sr2 Sr3 168.66(3) . 2_645 ?
C11 Sr2 Sr3 81.81(2) 1_545 2_645 ?
C21 Sr2 Sr3 75.71(2) 4_565 2_645 ?
C12 Sr2 Sr3 56.81(2) 1_545 2_645 ?
O11 Sr2 H45B 70.8 2_645 . ?
O48 Sr2 H45B 90.9 . . ?
O45 Sr2 H45B 13.4 . . ?
O12 Sr2 H45B 135.33 1_545 . ?
N24 Sr2 H45B 95.9 4_565 . ?
N14 Sr2 H45B 159.6 1_545 . ?
O22 Sr2 H45B 75.3 4_565 . ?
N3 Sr2 H45B 83.2 . . ?
C11 Sr2 H45B 167.8 1_545 . ?
C21 Sr2 H45B 91.6 4_565 . ?
C12 Sr2 H45B 151.6 1_545 . ?
Sr3 Sr2 H45B 97.3 2_645 . ?
O12 Sr3 O22 72.18(13) 2_645 3_666 ?
O12 Sr3 N11 129.14(11) 2_645 . ?
O22 Sr3 N11 91.28(9) 3_666 . ?
O12 Sr3 N21 144.41(11) 2_645 . ?
O22 Sr3 N21 96.35(10) 3_666 . ?
N11 Sr3 N21 83.4 . . ?
O12 Sr3 O48 80.03(10) 2_645 . ?
O22 Sr3 O48 129.97(9) 3_666 . ?
N11 Sr3 O48 137.6 . . ?
N21 Sr3 O48 82.8 . . ?
O12 Sr3 O11 67.86(13) 2_645 . ?
O22 Sr3 O11 63.75(13) 3_666 . ?
N11 Sr3 O11 61.79 . . ?
N21 Sr3 O11 137.84 . . ?
O48 Sr3 O11 138.94 . . ?
O12 Sr3 O21 82.64(14) 2_645 . ?
O22 Sr3 O21 67.64(12) 3_666 . ?
N11 Sr3 O21 135.58 . . ?
N21 Sr3 O21 62.02 . . ?
O48 Sr3 O21 68.20 . . ?
O11 Sr3 O21 128.62(12) . . ?
O12 Sr3 O45 71.47(11) 2_645 . ?
O22 Sr3 O45 128.41(10) 3_666 . ?
N11 Sr3 O45 84.4 . . ?
N21 Sr3 O45 133.7 . . ?
O48 Sr3 O45 76.9 . . ?
O11 Sr3 O45 69.27 . . ?
O21 Sr3 O45 139.50 . . ?
O12 Sr3 N2 125.31(10) 2_645 . ?
O22 Sr3 N2 161.31(9) 3_666 . ?
N11 Sr3 N2 72.6 . . ?
N21 Sr3 N2 73.0 . . ?
O48 Sr3 N2 65.1 . . ?
O11 Sr3 N2 113.88 . . ?
O21 Sr3 N2 117.51 . . ?
O45 Sr3 N2 60.8 . . ?
O12 Sr3 Sr2 39.71(9) 2_645 2_655 ?
O22 Sr3 Sr2 41.83(9) 3_666 2_655 ?
N11 Sr3 Sr2 97.26(3) . 2_655 ?
N21 Sr3 Sr2 138.11(3) . 2_655 ?
O48 Sr3 Sr2 119.23(3) . 2_655 ?
O11 Sr3 Sr2 39.30(8) . 2_655 ?
O21 Sr3 Sr2 91.84(9) . 2_655 ?
O45 Sr3 Sr2 87.67(3) . 2_655 ?
N2 Sr3 Sr2 147.23(3) . 2_655 ?
O12 Sr3 Sr2 68.84(10) 2_645 . ?
O22 Sr3 Sr2 140.83(9) 3_666 . ?
N11 Sr3 Sr2 116.29 . . ?
N21 Sr3 Sr2 113.13 . . ?
O48 Sr3 Sr2 38.36 . . ?
O11 Sr3 Sr2 103.78(9) . . ?
O21 Sr3 Sr2 103.21(9) . . ?
O45 Sr3 Sr2 38.69 . . ?
N2 Sr3 Sr2 57.49 . . ?
Sr2 Sr3 Sr2 104.035(15) 2_655 . ?
O1 Sr4 O47 139.69 . . ?
O1 Sr4 O32 95.27(14) . 3_566 ?
O47 Sr4 O32 66.74(10) . 3_566 ?
O1 Sr4 O42 71.09 . 2_545 ?
O47 Sr4 O42 146.21(3) . 2_545 ?
O32 Sr4 O42 136.62(10) 3_566 2_545 ?
O1 Sr4 O2 68.98(13) . 2 ?
O47 Sr4 O2 101.69(10) . 2 ?
O32 Sr4 O2 140.79(13) 3_566 2 ?
O42 Sr4 O2 73.72(10) 2_545 2 ?
O1 Sr4 O43 76.68(9) . 2_545 ?
O47 Sr4 O43 119.7 . 2_545 ?
O32 Sr4 O43 63.13(10) 3_566 2_545 ?
O42 Sr4 O43 73.60(3) 2_545 2_545 ?
O2 Sr4 O43 138.50(10) 2 2_545 ?
O1 Sr4 O31 69.83(13) . . ?
O47 Sr4 O31 71.09 . . ?
O32 Sr4 O31 77.23(13) 3_566 . ?
O42 Sr4 O31 129.84(10) 2_545 . ?
O2 Sr4 O31 63.72(13) 2 . ?
O43 Sr4 O31 124.57(9) 2_545 . ?
O1 Sr4 N4 129.01(10) . 2 ?
O47 Sr4 N4 68.2 . 2 ?
O32 Sr4 N4 132.74(10) 3_566 2 ?
O42 Sr4 N4 80.69(3) 2_545 2 ?
O2 Sr4 N4 62.66(9) 2 2 ?
O43 Sr4 N4 134.3 2_545 2 ?
O31 Sr4 N4 100.92(9) . 2 ?
O1 Sr4 N13 125.98(9) . 2_545 ?
O47 Sr4 N13 93.2 . 2_545 ?
O32 Sr4 N13 98.68(9) 3_566 2_545 ?
O42 Sr4 N13 63.18(2) 2_545 2_545 ?
O2 Sr4 N13 119.84(9) 2 2_545 ?
O43 Sr4 N13 64.4 2_545 2_545 ?
O31 Sr4 N13 164.17(10) . 2_545 ?
N4 Sr4 N13 70.4 2 2_545 ?
O1 Sr4 Sr1 40.17(9) . . ?
O47 Sr4 Sr1 107.48 . . ?
O32 Sr4 Sr1 105.00(9) 3_566 . ?
O42 Sr4 Sr1 90.66(3) 2_545 . ?
O2 Sr4 Sr1 40.36(8) 2 . ?
O43 Sr4 Sr1 115.95(3) 2_545 . ?
O31 Sr4 Sr1 39.41(9) . . ?
N4 Sr4 Sr1 101.19(3) 2 . ?
N13 Sr4 Sr1 153.19(3) 2_545 . ?
O1 Sr4 Sr1 69.58(9) . 2_545 ?
O47 Sr4 Sr1 145.44(3) . 2_545 ?
O32 Sr4 Sr1 98.53(10) 3_566 2_545 ?
O42 Sr4 Sr1 38.14(2) 2_545 2_545 ?
O2 Sr4 Sr1 108.10(10) 2 2_545 ?
O43 Sr4 Sr1 35.46(2) 2_545 2_545 ?
O31 Sr4 Sr1 138.55(9) . 2_545 ?
N4 Sr4 Sr1 110.79(3) 2 2_545 ?
N13 Sr4 Sr1 56.86(2) 2_545 2_545 ?
Sr1 Sr4 Sr1 106.527(15) . 2_545 ?
O1 Sr4 H47A 124.7 . . ?
O47 Sr4 H47A 15.3 . . ?
O32 Sr4 H47A 58.8 3_566 . ?
O42 Sr4 H47A 160.4 2_545 . ?
O2 Sr4 H47A 100.0 2 . ?
O43 Sr4 H47A 118.8 2_545 . ?
O31 Sr4 H47A 57.8 . . ?
N4 Sr4 H47A 80.0 2 . ?
N13 Sr4 H47A 106.9 2_545 . ?
Sr1 Sr4 H47A 96.2 . . ?
Sr1 Sr4 H47A 151.8 2_545 . ?
C2 O1 Sr4 135.38 . . ?
C2 O1 Sr1 121.86 . . ?
Sr4 O1 Sr1 101.05(14) . . ?
C2 O2 Sr1 138.1(3) . 2_545 ?
C2 O2 Sr4 122.2(2) . 2_545 ?
Sr1 O2 Sr4 98.52(13) 2_545 2_545 ?
C12 O11 Sr2 135.5(3) . 2_655 ?
C12 O11 Sr3 120.39 . . ?
Sr2 O11 Sr3 98.31(14) 2_655 . ?
C12 O12 Sr3 136.1(3) . 2_655 ?
C12 O12 Sr2 119.3(3) . 1_565 ?
Sr3 O12 Sr2 101.86(14) 2_655 1_565 ?
C22 O21 Sr3 119.31 . . ?
C22 O22 Sr3 124.4(3) . 3_666 ?
C22 O22 Sr2 119.6(2) . 4_566 ?
Sr3 O22 Sr2 96.64(14) 3_666 4_566 ?
C32 O31 Sr1 125.23 . . ?
C32 O31 Sr4 135.33 . . ?
Sr1 O31 Sr4 99.10(15) . . ?
C32 O32 Sr4 130.2(3) . 3_566 ?
Sr4 O42 Sr1 104.71(4) 2 . ?
Sr4 O42 H42A 114.0 2 . ?
Sr1 O42 H42A 114.5 . . ?
Sr4 O42 H42B 100.5 2 . ?
Sr1 O42 H42B 111.3 . . ?
H42A O42 H42B 110.9 . . ?
Sr1 O43 Sr4 107.35(4) . 2 ?
Sr1 O43 H43A 102.4 . . ?
Sr4 O43 H43A 114.0 2 . ?
Sr1 O43 H43B 102.7 . . ?
Sr4 O43 H43B 107.0 2 . ?
H43A O43 H43B 121.8 . . ?
Sr2 O45 Sr3 99.37 . . ?
Sr2 O45 H45A 125.2 . . ?
Sr3 O45 H45A 108.8 . . ?
Sr2 O45 H45B 102.9 . . ?
Sr3 O45 H45B 121.2 . . ?
H45A O45 H45B 101.0 . . ?
Sr4 O47 H47A 97.6 . . ?
Sr4 O47 H47B 133.7 . . ?
H47A O47 H47B 112.4 . . ?
Sr2 O48 Sr3 101.12 . . ?
Sr2 O48 H48A 112.2 . . ?
Sr3 O48 H48A 114.7 . . ?
Sr2 O48 H48B 117.5 . . ?
Sr3 O48 H48B 110.0 . . ?
H48A O48 H48B 101.8 . . ?
C1 N1 N2 104.0 . . ?
C1 N1 Sr1 114.5 . . ?
N2 N1 Sr1 141.5 . . ?
N1 N2 N3 108.9 . . ?
N1 N2 Sr3 120.6 . . ?
N3 N2 Sr3 121.7 . . ?
N4 N3 N2 109.7 . . ?
N4 N3 Sr2 135.8 . . ?
N2 N3 Sr2 114.1 . . ?
C1 N4 N3 103.9 . . ?
C1 N4 Sr4 114.7 . 2_545 ?
N3 N4 Sr4 141.4 . 2_545 ?
C11 N11 N12 105.3 . . ?
C11 N11 Sr3 115.7 . . ?
N12 N11 Sr3 138.0 . . ?
N13 N12 N11 108.2 . . ?
N13 N12 Sr1 121.7 . . ?
N11 N12 Sr1 129.8 . . ?
N12 N13 N14 110.3 . . ?
N12 N13 Sr4 120.0 . 2 ?
N14 N13 Sr4 127.6 . 2 ?
N13 N14 C11 104.3 . . ?
N13 N14 Sr2 139.5 . 1_565 ?
C11 N14 Sr2 110.0 . 1_565 ?
C21 N21 N22 103.9 . . ?
C21 N21 Sr3 115.0 . . ?
N22 N21 Sr3 140.7 . . ?
N23 N22 N21 110.0 . . ?
N23 N22 Sr1 124.3 . . ?
N21 N22 Sr1 124.5 . . ?
N22 N23 N24 109.0 . . ?
C21 N24 N23 104.5 . . ?
C21 N24 Sr2 114.9 . 4_566 ?
N23 N24 Sr2 137.8 . 4_566 ?
C31 N31 N32 104.5 . . ?
C31 N31 Sr1 114.0 . . ?
N32 N31 Sr1 141.1 . . ?
N33 N32 N31 108.8 . . ?
N32 N33 N34 108.8 . . ?
C31 N34 N33 105.2 . . ?
N4 C1 N1 113.5 . . ?
N4 C1 C2 124.3 . . ?
N1 C1 C2 122.1 . . ?
O1 C2 O2 127.63 . . ?
O1 C2 C1 117.19 . . ?
O2 C2 C1 115.16 . . ?
N11 C11 N14 111.9 . . ?
N11 C11 C12 123.8 . . ?
N14 C11 C12 124.3 . . ?
N11 C11 Sr2 152.7 . 1_565 ?
N14 C11 Sr2 47.9 . 1_565 ?
C12 C11 Sr2 79.2 . 1_565 ?
O11 C12 O12 125.72 . . ?
O11 C12 C11 117.66 . . ?
O12 C12 C11 116.59 . . ?
O11 C12 Sr2 162.89(19) . 1_565 ?
O12 C12 Sr2 41.81(19) . 1_565 ?
C11 C12 Sr2 75.8 . 1_565 ?
N24 C21 N21 112.6 . . ?
N24 C21 C22 123.4 . . ?
N21 C21 C22 123.9 . . ?
N24 C21 Sr2 44.5 . 4_566 ?
N21 C21 Sr2 154.2 . 4_566 ?
C22 C21 Sr2 80.4 . 4_566 ?
O21 C22 O22 126.23 . . ?
O21 C22 C21 117.42 . . ?
O22 C22 C21 116.35 . . ?
N34 C31 N31 112.7 . . ?
N34 C31 C32 125.7 . . ?
N31 C31 C32 121.6 . . ?
O32 C32 O31 127.56 . . ?
O32 C32 C31 116.12 . . ?
O31 C32 C31 116.33 . . ?
H41A O41 H41B 140.7 . . ?
H44A O44 H44B 98.3 . . ?
H46A O46 H46B 102.6 . . ?
H49A O49 H49B 84.7 . . ?
H50A O50 H50B 106.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O43 2.57028 . ?
Sr1 O31 2.587(4) . ?
Sr1 O2 2.635(4) 2 ?
Sr1 O1 2.644(4) . ?
Sr1 O42 2.7005(10) . ?
Sr1 N1 2.70794 . ?
Sr1 N12 2.71928 . ?
Sr1 N31 2.75738 . ?
Sr1 N22 2.79209 . ?
Sr1 Sr4 4.0239(8) . ?
Sr1 Sr4 4.2291(9) 2 ?
Sr1 H43A 2.8618 . ?
Sr2 O11 2.560(4) 2_645 ?
Sr2 O48 2.59690 . ?
Sr2 O45 2.6011 . ?
Sr2 O12 2.611(4) 1_545 ?
Sr2 N24 2.63942 4_565 ?
Sr2 N14 2.66346 1_545 ?
Sr2 O22 2.685(4) 4_565 ?
Sr2 N3 2.75195 . ?
Sr2 C11 3.37027 1_545 ?
Sr2 C21 3.41436 4_565 ?
Sr2 C12 3.4153 1_545 ?
Sr2 Sr3 3.9990(9) 2_645 ?
Sr2 H45B 2.8288 . ?
Sr3 O12 2.540(4) 2_645 ?
Sr3 O22 2.669(4) 3_666 ?
Sr3 N11 2.69468 . ?
Sr3 N21 2.71382 . ?
Sr3 O48 2.71841 . ?
Sr3 O11 2.725(4) . ?
Sr3 O21 2.748(4) . ?
Sr3 O45 2.78120 . ?
Sr3 N2 2.8416 . ?
Sr3 Sr2 3.9990(9) 2_655 ?
Sr4 O1 2.568(4) . ?
Sr4 O47 2.61989 . ?
Sr4 O32 2.634(4) 3_566 ?
Sr4 O42 2.6404(11) 2_545 ?
Sr4 O2 2.676(4) 2 ?
Sr4 O43 2.67823 2_545 ?
Sr4 O31 2.700(4) . ?
Sr4 N4 2.70565 2 ?
Sr4 N13 2.90525 2_545 ?
Sr4 Sr1 4.2291(9) 2_545 ?
Sr4 H47A 2.8201 . ?
O1 C2 1.25322 . ?
O2 C2 1.26855 . ?
O2 Sr1 2.635(4) 2_545 ?
O2 Sr4 2.676(4) 2_545 ?
O11 C12 1.24925 . ?
O11 Sr2 2.560(4) 2_655 ?
O12 C12 1.26898 . ?
O12 Sr3 2.540(4) 2_655 ?
O12 Sr2 2.611(4) 1_565 ?
O21 C22 1.24301 . ?
O22 C22 1.26757 . ?
O22 Sr3 2.669(4) 3_666 ?
O22 Sr2 2.685(4) 4_566 ?
O31 C32 1.25089 . ?
O32 C32 1.24888 . ?
O32 Sr4 2.634(4) 3_566 ?
O42 Sr4 2.6404(11) 2 ?
O42 H42A 0.8942 . ?
O42 H42B 0.7155 . ?
O43 Sr4 2.67823 2 ?
O43 H43A 0.8214 . ?
O43 H43B 1.1331 . ?
O45 H45A 0.9549 . ?
O45 H45B 0.6727 . ?
O47 H47A 0.7521 . ?
O47 H47B 0.8954 . ?
O48 H48A 0.9299 . ?
O48 H48B 0.7666 . ?
N1 C1 1.3385 . ?
N1 N2 1.3390 . ?
N2 N3 1.3430 . ?
N3 N4 1.3384 . ?
N4 C1 1.3237 . ?
N4 Sr4 2.70565 2_545 ?
N11 C11 1.3151 . ?
N11 N12 1.3558 . ?
N12 N13 1.3172 . ?
N13 N14 1.3332 . ?
N13 Sr4 2.90525 2 ?
N14 C11 1.3450 . ?
N14 Sr2 2.66346 1_565 ?
N21 C21 1.3274 . ?
N21 N22 1.3444 . ?
N22 N23 1.3074 . ?
N23 N24 1.3454 . ?
N24 C21 1.3232 . ?
N24 Sr2 2.63942 4_566 ?
N31 C31 1.3120 . ?
N31 N32 1.3537 . ?
N32 N33 1.3145 . ?
N33 N34 1.3404 . ?
N34 C31 1.3101 . ?
C1 C2 1.5067 . ?
C11 C12 1.4698 . ?
C11 Sr2 3.37027 1_565 ?
C12 Sr2 3.4153 1_565 ?
C21 C22 1.4852 . ?
C21 Sr2 3.41436 4_566 ?
C31 C32 1.5362 . ?
O41 H41A 0.8997 . ?
O41 H41B 0.9005 . ?
O44 H44A 0.7690 . ?
O44 H44B 0.9801 . ?
O46 H46A 0.8994 . ?
O46 H46B 0.8985 . ?
O49 H49A 0.8991 . ?
O49 H49B 0.8997 . ?
O50 H50A 0.8988 . ?
O50 H50B 0.8992 . ?
